61030
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
    1.3230    0.7547   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    1.4381    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.3498    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.4050    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.4534    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.0166    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    1.9959   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.8958   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.0642   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.3214   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.8615   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.5747   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.7467    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -3.1939    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.0000    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    2.3450    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    0.8498   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.3635    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.4863    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1378    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -1.4607    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.0151    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    1.3392   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.9905   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -2.8959   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -2.0109    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.7881   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    2.4196   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.0500   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -2.0690   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.4451   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -0.8683   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.2345   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.3741    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.6940    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -3.6008   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -3.2822    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -3.8091    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61030

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
136
83
32
59
145
96
55
8
17
69
146
47
124
133
4
88
9
21
38
135
110
33
63
149
41
46
37
154
142
94
140
18
15
79
16
23
118
48
24
111
45
120
130
138
22
5
90
148
112
70
102
152
26
28
125
115
107
2
109
128
117
3
77
25
61
89
20
53
51
113
60
95
27
6
62
43
100
123
67
137
101
31
155
34
12
126
81
64
14
97
49
72
57
119
99
58
39
10
52
71
82
122
19
56
92
129
144
7
40
54
114
74
139
106
68
44
131
105
87
84
134
66
78
98
143
150
36
75
65
116
86
30
127
13
121
42
11
29
91
35
108
103
76
151
104
132
73
141
80
147
93
85
50
153

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
12 0.66
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE6600000053

>  <PUBCHEM_MMFF94_ENERGY>
5.253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.474

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17467904177805246114
12670545 47 14261352483463435285
14251705 54 18190192358616440827
14251757 17 17680393729584837807
14251764 38 11388098798040034614
14787075 74 17485084429621611456
17834072 14 18188191200077021772
19777482 4 18124848223716508447
20291156 8 18410581660374423995
20442098 301 18271531883776102578
20621476 51 18129648704289555375
23598291 2 18122939583426802397
6338986 31 18409442579260130357
85463 6 17917698102734254951
9882013 296 15769219495558694653

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.46
3.2
1.35
0.47
1.3
-0.16
4.17
-0.31
-1.26
0.02
0.95
-0.12
-1.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.559

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
